LAMMPS (18 Feb 2013)
# 2-d LJ flow simulation

dimension	2
boundary	p s p

atom_style	atomic
neighbor	0.3 bin
neigh_modify	delay 5

# create geometry

lattice		hex 0.7
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
region		box block 0 20 0 10 -0.25 0.25
create_box	3 box
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 420 atoms

mass		1 1.0
mass		2 1.0
mass		3 1.0

# LJ potentials

pair_style	lj/cut 1.12246
pair_coeff	* * 1.0 1.0 1.12246

# define groups

region	     1 block INF INF INF 1.25 INF INF
group	     lower region 1
60 atoms in group lower
region	     2 block INF INF 8.75 INF INF INF
group	     upper region 2
60 atoms in group upper
group	     boundary union lower upper
120 atoms in group boundary
group	     flow subtract all boundary
300 atoms in group flow

set	     group lower type 2
  60 settings made for type
set	     group upper type 3
  60 settings made for type

# initial velocities

compute	     mobile flow temp
velocity     flow create 1.0 482748 temp mobile
fix	     1 all nve
fix	     2 flow temp/rescale 200 1.0 1.0 0.02 1.0
fix_modify   2 temp mobile

# Couette flow

#velocity     lower set 0.0 0.0 0.0
#velocity     upper set 3.0 0.0 0.0
#fix	     3 boundary setforce 0.0 0.0 0.0
#fix	     4 all enforce2d

# Poiseuille flow

velocity     boundary set 0.0 0.0 0.0
fix	     3 lower setforce 0.0 0.0 0.0
fix	     4 upper setforce 0.0 NULL 0.0
fix	     5 upper aveforce 0.0 -1.0 0.0
fix	     6 flow addforce 0.5 0.0 0.0
fix	     7 all enforce2d

# Run

timestep	0.003
thermo		500
thermo_modify	temp mobile
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)

#dump		1 all atom 500 dump.flow

#dump		1 all image 100 image.*.jpg type type #		zoom 1.6 adiam 1.5
#dump_modify	1 pad 5

run		10000
Memory usage per processor = 2.06376 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0            1            0            0   0.71190476   0.52314537    571.54286 
     500    1.0990751  -0.36396768            0   0.41846911     2.522517    575.55806 
    1000            1  -0.34609791            0   0.36580685    1.9736175    584.67179 
    1500    1.2112861  -0.39062708            0   0.47169327     1.521881    587.24778 
    2000            1  -0.39956949            0   0.31233527    1.2496669    583.00676 
    2500    1.2236323  -0.40128446            0   0.46982521    1.4276891    570.03729 
    3000            1  -0.48849341            0   0.22341135    1.5091366    553.64637 
    3500    1.2404531  -0.63017461            0   0.25290984    1.7681313    535.22607 
    4000            1  -0.71551407            0 -0.003609313    2.2075137    516.73151 
    4500    1.2253143  -0.76279415            0   0.10951296    2.6154841    503.20466 
    5000            1  -0.79031519            0 -0.078410425    3.0914492    499.10917 
    5500    1.2025432  -0.74031121            0     0.115785    2.5889437    502.17138 
    6000            1  -0.64454518            0  0.067359583    2.0907022    510.47702 
    6500    1.2112733  -0.65703634            0   0.20527486     2.054449    515.41213 
    7000            1  -0.61856581            0  0.093338954    1.9843361    516.79512 
    7500    1.2212907  -0.67431193            0   0.19513077    1.9939559    517.17301 
    8000            1  -0.69966668            0  0.012238083    2.1559293    510.52934 
    8500    1.2245982  -0.73461969            0   0.13717758    2.4482542     506.2679 
    9000            1    -0.697338            0  0.014566762    2.4757604    503.86953 
    9500       1.1882  -0.66622491            0   0.17966032    2.3295348    505.67684 
   10000            1  -0.70364194            0  0.008262826     2.218568    507.64681 
Loop time of 0.328633 on 1 procs for 10000 steps with 420 atoms

Pair  time (%) = 0.139281 (42.3819)
Neigh time (%) = 0.028775 (8.75596)
Comm  time (%) = 0.00759435 (2.31089)
Outpt time (%) = 0.000191689 (0.058329)
Other time (%) = 0.152791 (46.493)

Nlocal:    420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    50 ave 50 max 50 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1116 ave 1116 max 1116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1116
Ave neighs/atom = 2.65714
Neighbor list builds = 563
Dangerous builds = 0
